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IBS-ZINC04811595

 MMsINC code: MMs01895224
Type: Neutral
Formula: C14H22O6
SMILES:   OC1(CC(=O)C(C(OCC)=O)C(C)C1C(OCC)=O)C
InChI:   InChI=1/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3/t8-,10+,11+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.324 g/mol  logS: -1.77803  SlogP: 0.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809073  Sterimol/B1: 2.48818  Sterimol/B2: 3.8788  Sterimol/B3: 4.32181
  Sterimol/B4: 4.42753  Sterimol/L: 16.3354 
 
 Surface and Volume Properties
  Accessible surface: 506.654  Positive charged surface: 359.382  Negative charged surface: 147.273  Volume: 271
  Hydrophobic surface: 324.67  Hydrophilic surface: 181.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.